Experiments meet theoretical calculations

Recently we (Dario and Rijutha) published our first paper together that combines theoretical quantum chemistry with experimental surface science. It is titled ‘SUPERHYDROGENATION OF PENTACENE: the reactivity of zig-zag edges’. This study is a collaboration between Aarhus, Milan and Leiden Universities to understand the hydrogenation sequence that leads to the formation of a fully superhydrogenated Pentacene (Pentacene with 22 additional hydrogen atoms attached).

Pentacene is a linear polycyclic aromatic hydrocarbon (PAHs) and consists of five benzene rings. PAHs are thought to be responsible for important processes in space such as the formation of molecular hydrogen, the most abundant and important molecule in the universe. In this paper we try to explain theoretically the stability of certain superhydrogenated species that form when Pentacene is exposed to a controlled fluence of H atoms.

Dario, specifically, employed density functional theory, a quantum mechanical method, in order to explain why we do not observe all hydrogenated species in the experiments. Dario and co-workers found out that the hydrogenation sequence is limited by so-called energy barriers, barriers that molecules need to overcome in order to form stable bonds. Furthermore, they found out a possible path to the formation of molecular nanotubes other carbonaceous material forms that together with PAHs and fullerenes must be present in the interstellar condition.’

If you want to find out more about this study, you can freely download and read the article at this address: https://pubs.rsc.org/en/content/articlelanding/2020/cp/c9cp05440e#!divAbstract

This article was written by ESRs Dario Campisi and Rijutha Jaganathan who are currently pursuing their PhDs at Leiden University and Aarhus University respectively. This is the first result of their collaboration.